MMsINC Database Search


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MMsINC code: MMs00340658

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C)c(OCC(=O)NC(C)C)cc1

InChI:

InChI=1/C16H24N2O4S/c1-12(2)17-16(19)11-22-15-7-6-14(10-13(15)3)23(20,21)18-8-4-5-9-18/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4266 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.88866	SlogP: 1.68292	Reactive groups: 0

Topological Properties
Globularity: 0.0723036	Sterimol/B1: 2.24898	Sterimol/B2: 3.4727	Sterimol/B3: 5.15548
Sterimol/B4: 7.50807	Sterimol/L: 18.0332

Surface and Volume Properties
Accessible surface: 615.804	Positive charged surface: 416.006	Negative charged surface: 199.798	Volume: 321
Hydrophobic surface: 468.9	Hydrophilic surface: 146.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.